1.0 2016-09-30 23:20:32 UTC 2020-06-04 18:59:38 UTC BMDB0006224 BMDB06224 17-beta-estradiol-3-glucuronide 17-beta-Estradiol-3-glucuronide, also known as estradiol-17-beta-3-glucuronide, belongs to the class of organic compounds known as steroid glucuronide conjugates. These are sterol lipids containing a glucuronide moiety linked to the steroid skeleton. Thus, 17-beta-estradiol-3-glucuronide is considered to be a steroid conjugate lipid molecule. 17-beta-Estradiol-3-glucuronide is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 17-beta-Estradiol-3-glucuronide and uridine 5'-diphosphate can be biosynthesized from estradiol and uridine diphosphate glucuronic acid; which is catalyzed by the enzyme UDP-glucuronosyltransferase 2B11. In cattle, 17-beta-estradiol-3-glucuronide is involved in the metabolic pathway called the androgen and estrogen metabolism pathway. D-Myo-inositol 3,4-bisphosphate Inositol 3,4-bisphosphate D-Myo-inositol 3,4-bisphosphoric acid Inositol 3,4-bisphosphoric acid 1D-Myo-inositol 3,4-bisphosphoric acid 1D-Myo-inositol 3,4-bis(dihydrogen phosphate) Inositol 1,2-bisphosphate Inositol 3,4-diphosphate Myo-inositol 1,2-bisphosphate 17-b-Estradiol-3-glucuronide 17beta-Estradiol 3-(beta-D-glucuronide) 17beta-Estradiol 3-(beta-delta-glucuronide) 17beta-Estradiol 3-glucosiduronic acid 17beta-Estradiol 3-glucuronide 17beta-Estradiol-3-glucuronide 17beta-Hydroxyestra-1,3,5(10)-trien-3-yl beta-D-glucopyranosiduronic acid 17beta-Hydroxyestra-1,3,5(10)-trien-3-yl beta-delta-glucopyranosiduronic acid beta-Estradiol 3-β-D-glucuronide Estra-1,3,5(10)-triene-3,17beta-diol 3-D-glucuronide Estra-1,3,5(10)-triene-3,17beta-diol 3-delta-glucuronide Estradiol glucuronide Estradiol-17-beta-3-glucuronide Estradiol-17beta 3-glucuronide 17-Β-estradiol-3-glucuronide C24H32O8 448.5061 448.209718 (2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1S,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-yl]oxy}oxane-2-carboxylic acid (2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1S,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-yl]oxy}oxane-2-carboxylic acid 69256-53-7 [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C3 InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23?,24+/m1/s1 MUOHJTRCBBDUOW-BFXFFQJBSA-N belongs to the class of organic compounds known as inositol phosphates. Inositol phosphates are compounds containing a phosphate group attached to an inositol (or cyclohexanehexol) moiety. Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Inositol phosphates Cyclohexanols Hydrocarbon derivatives Monoalkyl phosphates Organic oxides Polyols Aliphatic homomonocyclic compound Alkyl phosphate Cyclohexanol Hydrocarbon derivative Inositol phosphate Monoalkyl phosphate Organic oxide Organic phosphoric acid derivative Phosphoric acid ester Polyol Secondary alcohol Aliphatic homomonocyclic compounds myo-inositol bisphosphate Solid logp 1.46 ALOGPS logs -3.11 ALOGPS logp 1.8 ChemAxon pka_strongest_acidic 3.3 ChemAxon pka_strongest_basic -0.88 ChemAxon iupac (2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1S,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-5-yl]oxy}oxane-2-carboxylic acid ChemAxon average_mass 448.5061 ChemAxon mono_mass 448.209718 ChemAxon smiles [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C3 ChemAxon formula C24H32O8 ChemAxon inchi InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23?,24+/m1/s1 ChemAxon inchikey MUOHJTRCBBDUOW-BFXFFQJBSA-N ChemAxon polar_surface_area 136.68 ChemAxon refractivity 111.92 ChemAxon polarizability 47.13 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 8 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 5 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Androgen and Estrogen Metabolism SMP0087251 Specdb::CMs 23467 Specdb::CMs 38970 Specdb::MsMs 78633 Specdb::MsMs 78634 Specdb::MsMs 78635 Specdb::MsMs 139032 Specdb::MsMs 139033 Specdb::MsMs 139034 Kidney Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Liver Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Milk 0.000372 +/- 0.00007135 uM Commercial skim milk with 0% fat Tso J, Aga DS: A systematic investigation to optimize simultaneous extraction and liquid chromatography tandem mass spectrometry analysis of estrogens and their conjugated metabolites in milk. J Chromatogr A. 2010 Jul 16;1217(29):4784-95. doi: 10.1016/j.chroma.2010.05.024. Epub 2010 May 25. 20541211 Milk 0.000644 +/- 0.000008918 uM Commercial skim milk with 0% fat Tso J, Aga DS: A systematic investigation to optimize simultaneous extraction and liquid chromatography tandem mass spectrometry analysis of estrogens and their conjugated metabolites in milk. J Chromatogr A. 2010 Jul 16;1217(29):4784-95. doi: 10.1016/j.chroma.2010.05.024. Epub 2010 May 25. 20541211 Milk 0.000388 +/- 0.00003344 uM Commercial whole milk with 3.3.% fat Tso J, Aga DS: A systematic investigation to optimize simultaneous extraction and liquid chromatography tandem mass spectrometry analysis of estrogens and their conjugated metabolites in milk. J Chromatogr A. 2010 Jul 16;1217(29):4784-95. doi: 10.1016/j.chroma.2010.05.024. Epub 2010 May 25. 20541211 Milk 0.000522 +/- 0.00002676 uM Commercial whole milk with 3.3.% fat Tso J, Aga DS: A systematic investigation to optimize simultaneous extraction and liquid chromatography tandem mass spectrometry analysis of estrogens and their conjugated metabolites in milk. J Chromatogr A. 2010 Jul 16;1217(29):4784-95. doi: 10.1016/j.chroma.2010.05.024. Epub 2010 May 25. 20541211 Milk 0.000174 +/- 0.00000223 uM Organic, Commercial, whole 3.3% fat Tso J, Aga DS: A systematic investigation to optimize simultaneous extraction and liquid chromatography tandem mass spectrometry analysis of estrogens and their conjugated metabolites in milk. J Chromatogr A. 2010 Jul 16;1217(29):4784-95. doi: 10.1016/j.chroma.2010.05.024. Epub 2010 May 25. 20541211 Milk 0.000256 +/- 0.00002 uM Organic, Commercial, whole 3.3% fat Tso J, Aga DS: A systematic investigation to optimize simultaneous extraction and liquid chromatography tandem mass spectrometry analysis of estrogens and their conjugated metabolites in milk. J Chromatogr A. 2010 Jul 16;1217(29):4784-95. doi: 10.1016/j.chroma.2010.05.024. Epub 2010 May 25. 20541211 FDB023852 389196 28858 440211 C04063 D-MYO-INOSITOL-34-BISPHOSPHATE 43066 Tso J, Aga DS: A systematic investigation to optimize simultaneous extraction and liquid chromatography tandem mass spectrometry analysis of estrogens and their conjugated metabolites in milk. J Chromatogr A. 2010 Jul 16;1217(29):4784-95. doi: 10.1016/j.chroma.2010.05.024. Epub 2010 May 25. 20541211